2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C58H66N2O10S2 — CID 158224942

About 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 158224942) has the molecular formula C58H66N2O10S2 and a molecular weight of 1015.30 g/mol. Its IUPAC name is 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 158224942
• Molecular Formula: C58H66N2O10S2
• Molecular Weight: 1015.30 g/mol
• Exact Mass: 1014.42
• IUPAC Name: 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)Cc2ccc(NCc3cc(-c4ccc5ccccc5c4)ccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/C58H66N2O10S2/c1-36(2)33-60(72(65,66)46-20-18-45(67-6)19-21-46)34-50(61)42(30-53(62)70-51-35-69-58(5)49(51)24-26-68-58)27-37-11-16-44(17-12-37)59-32-43-29-41(40-14-13-38-9-7-8-10-39(38)28-40)15-22-47(43)55-54(56(63)64)48-31-57(3,4)25-23-52(48)71-55/h7-22,28-29,36,42,49-51,59,61H,23-27,30-35H2,1-6H3,(H,63,64)/t42-,49+,50-,51+,58-/m1/s1
• InChIKey: HQMJYAQWSNYEIV-CAWBYVDUSA-N
• XLogP: 11.02
• TPSA: 160.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.30
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 158224942) is 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)Cc2ccc(NCc3cc(-c4ccc5ccccc5c4)ccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1.

What is the InChIKey of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is HQMJYAQWSNYEIV-CAWBYVDUSA-N. The full InChI is InChI=1S/C58H66N2O10S2/c1-36(2)33-60(72(65,66)46-20-18-45(67-6)19-21-46)34-50(61)42(30-53(62)70-51-35-69-58(5)49(51)24-26-68-58)27-37-11-16-44(17-12-37)59-32-43-29-41(40-14-13-38-9-7-8-10-39(38)28-40)15-22-47(43)55-54(56(63)64)48-31-57(3,4)25-23-52(48)71-55/h7-22,28-29,36,42,49-51,59,61H,23-27,30-35H2,1-6H3,(H,63,64)/t42-,49+,50-,51+,58-/m1/s1.

What are the key properties of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 1015.30 g/mol, XLogP of 11.02, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 158224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).